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IBS-ZINC02263954

 MMsINC code: MMs01818328
Type: Neutral
Formula: C16H10BrN3O2S
SMILES:   Brc1ccccc1-c1nc2S\C(=C\c3oc(cc3)C)\C(=O)n2n1
InChI:   InChI=1/C16H10BrN3O2S/c1-9-6-7-10(22-9)8-13-15(21)20-16(23-13)18-14(19-20)11-4-2-3-5-12(11)17/h2-8H,1H3/b13-8+

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Potential Energy
Epot(MMFF94)=119.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.245 g/mol  logS: -7.62125  SlogP: 4.39602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00484112  Sterimol/B1: 2.08986  Sterimol/B2: 2.14796  Sterimol/B3: 2.88275
  Sterimol/B4: 7.90124  Sterimol/L: 17.2322 
 
 Surface and Volume Properties
  Accessible surface: 561.735  Positive charged surface: 256.568  Negative charged surface: 305.167  Volume: 298.25
  Hydrophobic surface: 494.663  Hydrophilic surface: 67.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.